1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one

C65H48N6O — CID 177128746

About 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one

1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one (PubChem CID 177128746) has the molecular formula C65H48N6O and a molecular weight of 944.23 g/mol. Its IUPAC name is 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one.

Molecular Properties

• Compound Name: 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one
• PubChem CID: 177128746
• Molecular Formula: C65H48N6O
• Molecular Weight: 944.23 g/mol
• Exact Mass: 943.48
• IUPAC Name: 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc4c(cc2n3-c2cc(C(C)(C)C)ccn2)n(-c2cccc(-n3[c-][n+](-c5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cccc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5ccccc53)c2)c(=O)n4-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C65H48N6O/c1-65(2,3)48-36-37-66-62(39-48)71-56-35-34-47(44-20-8-4-9-21-44)38-54(56)55-41-60-61(42-59(55)71)70(64(72)69(60)49-26-14-7-15-27-49)51-29-18-28-50(40-51)67-43-68(58-33-17-16-32-57(58)67)63-52(45-22-10-5-11-23-45)30-19-31-53(63)46-24-12-6-13-25-46/h4-42H,1-3H3/i4D,5D,6D,8D,9D,10D,11D,12D,13D,20D,21D,22D,23D,24D,25D
• InChIKey: UYEAFKOHNCAEMR-JWZNRVKBSA-N
• XLogP: 14.59
• TPSA: 53.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.23
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one?

The IUPAC name of 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one (CID 177128746) is 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one.

What is the SMILES notation for 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one?

The canonical SMILES for 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc4c(cc2n3-c2cc(C(C)(C)C)ccn2)n(-c2cccc(-n3[c-][n+](-c5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cccc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5ccccc53)c2)c(=O)n4-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one?

The InChIKey is UYEAFKOHNCAEMR-JWZNRVKBSA-N. The full InChI is InChI=1S/C65H48N6O/c1-65(2,3)48-36-37-66-62(39-48)71-56-35-34-47(44-20-8-4-9-21-44)38-54(56)55-41-60-61(42-59(55)71)70(64(72)69(60)49-26-14-7-15-27-49)51-29-18-28-50(40-51)67-43-68(58-33-17-16-32-57(58)67)63-52(45-22-10-5-11-23-45)30-19-31-53(63)46-24-12-6-13-25-46/h4-42H,1-3H3/i4D,5D,6D,8D,9D,10D,11D,12D,13D,20D,21D,22D,23D,24D,25D.

What are the key properties of 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one?

1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one has a molecular weight of 944.23 g/mol, XLogP of 14.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylimidazo[4,5-b]carbazol-2-one is sourced from PubChem (CID 177128746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).